5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile

C40H27N3S2 — CID 155299448

IUPAC5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile
SMILESCC1CC=C(c2ccc3sc4ccc5c6cc(C#N)ccc6sc5c4c3c2)C(N2c3ccccc3C3C=CC=CC32C)=C1C#N
InChIInChI=1S/C40H27N3S2/c1-23-10-13-26(38(31(23)22-42)43-33-9-4-3-7-28(33)32-8-5-6-18-40(32,43)2)25-12-16-35-30(20-25)37-36(44-35)17-14-27-29-19-24(21-41)11-15-34(29)45-39(27)37/h3-9,11-20,23,32H,10H2,1-2H3
InChIKeyRKGCSWUFHGNWEP-UHFFFAOYSA-N
MW613.81 g/mol
LogP10.98
Rot. Bonds2

About 5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile

5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile (PubChem CID 155299448) has the molecular formula C40H27N3S2 and a molecular weight of 613.81 g/mol. Its IUPAC name is 5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile.

Molecular Properties

Compound Name5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile
PubChem CID155299448
Molecular FormulaC40H27N3S2
Molecular Weight613.81 g/mol
Exact Mass613.16
IUPAC Name5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile
SMILESCC1CC=C(c2ccc3sc4ccc5c6cc(C#N)ccc6sc5c4c3c2)C(N2c3ccccc3C3C=CC=CC32C)=C1C#N
InChIInChI=1S/C40H27N3S2/c1-23-10-13-26(38(31(23)22-42)43-33-9-4-3-7-28(33)32-8-5-6-18-40(32,43)2)25-12-16-35-30(20-25)37-36(44-35)17-14-27-29-19-24(21-41)11-15-34(29)45-39(27)37/h3-9,11-20,23,32H,10H2,1-2H3
InChIKeyRKGCSWUFHGNWEP-UHFFFAOYSA-N
XLogP10.98
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.81
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile with MolForge

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Related Compounds

9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile
CID 126596756
3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile
CID 155085660
9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 139565913
4-(9a-methyl-4aH-carbazol-9-yl)-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
CID 138666198
3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 155086208
3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile
CID 126596546
3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile
CID 146520505
6-dibenzothiophen-4-yl-9a-methyl-9-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-4aH-carbazole
CID 123953575
9-(9-dibenzothiophen-1-yldibenzothiophen-4-yl)carbazole-3-carbonitrile;9-(9-dibenzothiophen-2-yldibenzothiophen-4-yl)carbazole-3-carbonitrile;9-(9-dibenzothiophen-3-yldibenzothiophen-4-yl)carbazole-3-carbonitrile;9-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-2-phenylcarbazole
CID 161330058
9-(8-dibenzothiophen-2-yl-6-phenyldibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 146964838
9-dibenzothiophen-4-yl-6-(2-methylphenyl)carbazole-3-carbonitrile
CID 134343720
8-(2-carbazol-9-ylphenyl)dibenzothiophene-3-carbonitrile
CID 126577581

Frequently Asked Questions

What is the IUPAC name of 5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile?
The IUPAC name of 5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile (CID 155299448) is 5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile.
What is the SMILES notation for 5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile?
The canonical SMILES for 5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile is CC1CC=C(c2ccc3sc4ccc5c6cc(C#N)ccc6sc5c4c3c2)C(N2c3ccccc3C3C=CC=CC32C)=C1C#N.
What is the InChIKey of 5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile?
The InChIKey is RKGCSWUFHGNWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3S2/c1-23-10-13-26(38(31(23)22-42)43-33-9-4-3-7-28(33)32-8-5-6-18-40(32,43)2)25-12-16-35-30(20-25)37-36(44-35)17-14-27-29-19-24(21-41)11-15-34(29)45-39(27)37/h3-9,11-20,23,32H,10H2,1-2H3.
What are the key properties of 5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile?
5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile has a molecular weight of 613.81 g/mol, XLogP of 10.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile is sourced from PubChem (CID 155299448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).